PlantaeDB Logo
Login Sign-up

[6-(Furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylpropanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID aecee4e3-f848-4de8-811d-c45b92905ad3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)CC4=C3CC1(C2=O)O)C5=COC=C5)C)C)CC(=O)OC)(C)C
SMILES (Isomeric) CC(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)CC4=C3CC1(C2=O)O)C5=COC=C5)C)C)CC(=O)OC)(C)C
InChI InChI=1S/C31H40O9/c1-16(2)25(34)40-27-28(3,4)21(13-22(32)37-7)30(6)19-8-10-29(5)20(18(19)14-31(27,36)26(30)35)12-23(33)39-24(29)17-9-11-38-15-17/h9,11,15-16,19,21,24,27,36H,8,10,12-14H2,1-7H3
InChI Key CRFHOAFXPBYTOF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H40O9
Molecular Weight 556.60 g/mol
Exact Mass 556.26723285 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-(Furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylpropanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9908 99.08%
Caco-2 - 0.7552 75.52%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8121 81.21%
OATP2B1 inhibitior - 0.7189 71.89%
OATP1B1 inhibitior - 0.5000 50.00%
OATP1B3 inhibitior - 0.2984 29.84%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8913 89.13%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate + 0.6044 60.44%
CYP3A4 substrate + 0.7004 70.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition + 0.8654 86.54%
CYP2C9 inhibition - 0.7981 79.81%
CYP2C19 inhibition - 0.8872 88.72%
CYP2D6 inhibition - 0.9218 92.18%
CYP1A2 inhibition - 0.8839 88.39%
CYP2C8 inhibition + 0.6701 67.01%
CYP inhibitory promiscuity - 0.8585 85.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4282 42.82%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8699 86.99%
Skin irritation - 0.5913 59.13%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.7440 74.40%
Human Ether-a-go-go-Related Gene inhibition - 0.4697 46.97%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation - 0.8574 85.74%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7407 74.07%
Acute Oral Toxicity (c) I 0.7528 75.28%
Estrogen receptor binding + 0.8249 82.49%
Androgen receptor binding + 0.7441 74.41%
Thyroid receptor binding + 0.6084 60.84%
Glucocorticoid receptor binding + 0.8114 81.14%
Aromatase binding + 0.7285 72.85%
PPAR gamma + 0.7715 77.15%
Honey bee toxicity - 0.7767 77.67%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9908 99.08%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.31% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.67% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.32% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.99% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.15% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.20% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.16% 90.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.13% 95.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.48% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.29% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 86.49% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.82% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.81% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.70% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.52% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.15% 99.23%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.94% 91.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.97% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.40% 91.24%
CHEMBL5028 O14672 ADAM10 82.95% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.82% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.58% 94.80%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.66% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 80.30% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.30% 95.56%
CHEMBL4208 P20618 Proteasome component C5 80.20% 90.00%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Swietenia mahagoni

Cross-Links

Top
PubChem 75082498
LOTUS LTS0147628
wikiData Q104968517